N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide

C32H31N7O4 — CID 154061144

About N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide (PubChem CID 154061144) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
• PubChem CID: 154061144
• Molecular Formula: C32H31N7O4
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide
• SMILES: CN(C(=O)C=CCN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C32H31N7O4/c1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26/h2-15,21-22H,16-20H2,1H3,(H2,33,34,35)
• InChIKey: HTPUPJRNEVSXMS-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?

The IUPAC name of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide (CID 154061144) is N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide.

What is the SMILES notation for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?

The canonical SMILES for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide is CN(C(=O)C=CCN1CCOCC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?

The InChIKey is HTPUPJRNEVSXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-36(28(40)11-6-16-37-17-19-42-20-18-37)24-7-5-8-25(21-24)39-31-29(30(33)34-22-35-31)38(32(39)41)23-12-14-27(15-13-23)43-26-9-3-2-4-10-26/h2-15,21-22H,16-20H2,1H3,(H2,33,34,35).

What are the key properties of N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide?

N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide has a molecular weight of 577.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 154061144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).